pentafluorophenyl 1-methyl-1H-indole-7-carboxylate

• ChemBase ID: 97365
• Molecular Formular: C16H8F5NO2
• Molecular Mass: 341.232236
• Monoisotopic Mass: 341.0475196
• SMILES: Fc1c(c(c(c(c1F)F)F)F)OC(=O)c1cccc2c1n(cc2)C
• Canonical SMILES: O=C(c1cccc2c1n(C)cc2)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H8F5NO2/c1-22-6-5-7-3-2-4-8(14(7)22)16(23)24-15-12(20)10(18)9(17)11(19)13(15)21/h2-6H,1H3
• InChIKey: UEOKRSIJVAQHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 1-methyl-1H-indole-7-carboxylate
• IUPAC Traditional name: pentafluorophenyl 1-methylindole-7-carboxylate
• Synonyms: Pentafluorophenyl 1-methyl-1H-indole-7-carboxylate

Database IDs

• CAS Number: 941716-96-7
• MDL Number: MFCD09879962
• PubChem SID: 162083975
• PubChem CID: 24229744

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.670629
• LogD (pH = 7.4): 4.670629
• Log P: 4.670629
• Molar Refractivity: 74.9261 cm^3
• Polarizability: 28.115314 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%